12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride

C20H25ClN4O2 — CID 171667624

IUPAC12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
SMILESCOc1c(C)cccc1CN1CCc2nc3cc(C)[nH]n3c(=O)c2CC1.Cl
InChIInChI=1S/C20H24N4O2.ClH/c1-13-5-4-6-15(19(13)26-3)12-23-9-7-16-17(8-10-23)21-18-11-14(2)22-24(18)20(16)25;/h4-6,11,22H,7-10,12H2,1-3H3;1H
InChIKeyMDFIJLXNWQPCEY-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.67
Rot. Bonds3

About 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride

12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride (PubChem CID 171667624) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride.

Molecular Properties

Compound Name12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
PubChem CID171667624
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
SMILESCOc1c(C)cccc1CN1CCc2nc3cc(C)[nH]n3c(=O)c2CC1.Cl
InChIInChI=1S/C20H24N4O2.ClH/c1-13-5-4-6-15(19(13)26-3)12-23-9-7-16-17(8-10-23)21-18-11-14(2)22-24(18)20(16)25;/h4-6,11,22H,7-10,12H2,1-3H3;1H
InChIKeyMDFIJLXNWQPCEY-UHFFFAOYSA-N
XLogP2.67
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride with MolForge

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Related Compounds

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CID 135916689
11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 146160690
1-[(2-methoxy-3-methylphenyl)methyl]-4-methylpiperidine
CID 142233666
12-[(2-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800628
2-cyclopropyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916700
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610789
2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
CID 50961797
methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
CID 98062483
11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 104621255
1-[2-[(3R)-1-[(2-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92561410
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941

Frequently Asked Questions

What is the IUPAC name of 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride?
The IUPAC name of 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride (CID 171667624) is 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride.
What is the SMILES notation for 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride?
The canonical SMILES for 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride is COc1c(C)cccc1CN1CCc2nc3cc(C)[nH]n3c(=O)c2CC1.Cl.
What is the InChIKey of 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride?
The InChIKey is MDFIJLXNWQPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.ClH/c1-13-5-4-6-15(19(13)26-3)12-23-9-7-16-17(8-10-23)21-18-11-14(2)22-24(18)20(16)25;/h4-6,11,22H,7-10,12H2,1-3H3;1H.
What are the key properties of 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride?
12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride is sourced from PubChem (CID 171667624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).